CAS RN: 804-36-4
Difurazone
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250507 | 1g | Out of stock | Inquiry |
- Product code: starshine_CAS804-36-4
- Purity/Analytical Methods: >99.0%
804-36-4 / 2-[1,5-bis(5-nitrofuran-2-yl)penta-1,4-dien-3-ylideneamino]guanidine
Basic Information
CAS
804-36-4
Multi CAS
Yes
Molecular Formula
C14H12N6O6
Molecular Weight
360.280000
Exact Mass
360.081832
InChI
InChI=1S/C14H12N6O6/c15-14(16)18-17-9(1-3-10-5-7-12(25-10)19(21)22)2-4-11-6-8-13(26-11)20(23)24/h1-8H,(H4,15,16,18)
InChIKey
XQCFHQBGMWUEMY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
10
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
2
Molar refractivity
92.04
TPSA
189.32
LogP / Solubility
WLOGP
2.04
MLOGP
1.82
XLogP3
1.7
Consensus LogP
1.86
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.54
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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